2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole

C25H40N5O5S2- — CID 90887782

IUPAC2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole
SMILESCCOC(=O)N1CCC(N(c2sc(NC(=O)N(C3CCCCC3)C3CCCCC3)nc2C)S(=O)[O-])CC1
InChIInChI=1S/C25H41N5O5S2/c1-3-35-25(32)28-16-14-21(15-17-28)30(37(33)34)22-18(2)26-23(36-22)27-24(31)29(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h19-21H,3-17H2,1-2H3,(H,33,34)(H,26,27,31)/p-1
InChIKeyBZIGRISZWNDBBT-UHFFFAOYSA-M
MW554.76 g/mol
LogP5.17
Rot. Bonds7

About 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole

2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole (PubChem CID 90887782) has the molecular formula C25H40N5O5S2- and a molecular weight of 554.76 g/mol. Its IUPAC name is 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole
PubChem CID90887782
Molecular FormulaC25H40N5O5S2-
Molecular Weight554.76 g/mol
Exact Mass554.25
IUPAC Name2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole
SMILESCCOC(=O)N1CCC(N(c2sc(NC(=O)N(C3CCCCC3)C3CCCCC3)nc2C)S(=O)[O-])CC1
InChIInChI=1S/C25H41N5O5S2/c1-3-35-25(32)28-16-14-21(15-17-28)30(37(33)34)22-18(2)26-23(36-22)27-24(31)29(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h19-21H,3-17H2,1-2H3,(H,33,34)(H,26,27,31)/p-1
InChIKeyBZIGRISZWNDBBT-UHFFFAOYSA-M
XLogP5.17
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole?
The IUPAC name of 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole (CID 90887782) is 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole is CCOC(=O)N1CCC(N(c2sc(NC(=O)N(C3CCCCC3)C3CCCCC3)nc2C)S(=O)[O-])CC1.
What is the InChIKey of 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole?
The InChIKey is BZIGRISZWNDBBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H41N5O5S2/c1-3-35-25(32)28-16-14-21(15-17-28)30(37(33)34)22-18(2)26-23(36-22)27-24(31)29(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h19-21H,3-17H2,1-2H3,(H,33,34)(H,26,27,31)/p-1.
What are the key properties of 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole?
2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole has a molecular weight of 554.76 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole is sourced from PubChem (CID 90887782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).